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import pytest
import numpy as np
from dynasor.post_processing.spherical_average import _get_bin_average, _gaussian
from dynasor.post_processing import get_spherically_averaged_sample_smearing
from dynasor.post_processing import get_spherically_averaged_sample_binned
from dynasor.sample import DynamicSample, StaticSample
def test_spherical_averaging():
N_q = 100
N_t = 8
qbins = 20
np.random.seed(42)
data = np.random.random((N_q, N_t))
q_points = np.random.random((N_q, 3))
q_bincenters, bin_counts, averaged_data = _get_bin_average(q_points, data, qbins)
assert len(q_bincenters) == qbins
assert averaged_data.shape == (qbins, N_t)
# check q_bincenters
q_min = np.min(np.linalg.norm(q_points, axis=1))
q_max = np.max(np.linalg.norm(q_points, axis=1))
assert np.isclose(q_bincenters[0], q_min)
assert np.isclose(q_bincenters[-1], q_max)
# check bin counts
bin_counts_target = np.array([2, 2, 3, 1, 4, 0, 5, 10, 9, 16, 7, 11, 5, 6, 8, 4, 5, 0, 1, 1])
assert np.allclose(bin_counts, bin_counts_target)
# check for Nans for empty bins
for bin_index in np.where(bin_counts == 0)[0]:
assert np.all(np.isnan(averaged_data[bin_index]))
# check averaged data
target_average = np.array([0.59242063, 0.44607297, 0.45898736, 0.64679424, 0.66729803,
0.45030113, 0.417301, 0.59437702])
assert np.allclose(averaged_data[10], target_average)
def test_spherical_averaging_of_dynamic_sample(dynamic_sample_with_incoh):
# binning average
q_bins = 14
sample_res = get_spherically_averaged_sample_binned(dynamic_sample_with_incoh, q_bins)
assert isinstance(sample_res, DynamicSample)
for key in sample_res.available_correlation_functions:
assert sample_res[key].shape == (q_bins, dynamic_sample_with_incoh[key].shape[1])
# gaussian average
q_norms = np.linspace(0, 1.5, 100)
q_width = 0.1
sample_res = get_spherically_averaged_sample_smearing(
dynamic_sample_with_incoh, q_norms=q_norms, q_width=q_width)
assert isinstance(sample_res, DynamicSample)
for key in sample_res.available_correlation_functions:
assert sample_res[key].shape == (len(q_norms), dynamic_sample_with_incoh[key].shape[1])
def test_spherical_averaging_of_samples(static_sample):
# binning
q_bins = 14
sample_res = get_spherically_averaged_sample_binned(static_sample, q_bins)
assert isinstance(sample_res, StaticSample)
for key in sample_res.available_correlation_functions:
assert sample_res[key].shape == (q_bins, static_sample[key].shape[1])
# gaussian
q_norms = np.linspace(0, 1.5, 100)
q_width = 0.1
sample_res = get_spherically_averaged_sample_smearing(
static_sample, q_norms=q_norms, q_width=q_width)
assert isinstance(sample_res, StaticSample)
for key in sample_res.available_correlation_functions:
assert sample_res[key].shape == (len(q_norms), static_sample[key].shape[1])
def test_raises_error_with_invalid_inputs(dynamic_sample_with_incoh):
q_bins = 14
q_norms = np.linspace(0, 1.5, 100)
q_width = 0.1
# invalid sample
bad_sample = np.random.random((10, 20, 3))
with pytest.raises(ValueError):
get_spherically_averaged_sample_binned(bad_sample, q_bins)
with pytest.raises(ValueError):
get_spherically_averaged_sample_smearing(bad_sample, q_norms=q_norms, q_width=q_width)
# invalid q-points shape
qpts = dynamic_sample_with_incoh.q_points
dynamic_sample_with_incoh.q_points = np.hstack((qpts, np.ones((qpts.shape[0], 1))))
with pytest.raises(ValueError):
get_spherically_averaged_sample_binned(dynamic_sample_with_incoh, q_bins)
with pytest.raises(ValueError):
get_spherically_averaged_sample_smearing(
dynamic_sample_with_incoh, q_norms=q_norms, q_width=q_width)
def test_gaussian():
x = np.array([1.0, 2.0, 0.0, 2.23])
x0 = 1.0
sigma = 1.2
f = _gaussian(x, x0, sigma)
f_target = 1/(sigma * np.sqrt(2*np.pi)) * np.exp(-1/2 * (x-x0)**2 / sigma**2)
assert np.allclose(f, f_target)
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